methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate

C33H38ClN5O6S2 — CID 123645782

IUPACmethyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1Cl)C(=O)Nc1ccccc1CCC(CN=O)N(CCC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C33H38ClN5O6S2/c1-22(2)16-17-39(47(43,44)26-14-15-29-31(19-26)46-21-35-29)25(20-36-42)13-12-23-8-5-7-11-28(23)37-32(40)30(38-33(41)45-3)18-24-9-4-6-10-27(24)34/h4-11,14-15,19,21-22,25,30H,12-13,16-18,20H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyHMISPIDZMLCSDY-UHFFFAOYSA-N
MW700.28 g/mol
LogP6.66
Rot. Bonds16

About methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 123645782) has the molecular formula C33H38ClN5O6S2 and a molecular weight of 700.28 g/mol. Its IUPAC name is methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID123645782
Molecular FormulaC33H38ClN5O6S2
Molecular Weight700.28 g/mol
Exact Mass699.20
IUPAC Namemethyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1Cl)C(=O)Nc1ccccc1CCC(CN=O)N(CCC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C33H38ClN5O6S2/c1-22(2)16-17-39(47(43,44)26-14-15-29-31(19-26)46-21-35-29)25(20-36-42)13-12-23-8-5-7-11-28(23)37-32(40)30(38-33(41)45-3)18-24-9-4-6-10-27(24)34/h4-11,14-15,19,21-22,25,30H,12-13,16-18,20H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyHMISPIDZMLCSDY-UHFFFAOYSA-N
XLogP6.66
TPSA147.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.28
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[4-[(2R)-2-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxypropyl]sulfanyl-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 56967395
methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 158213189
methyl N-[1-[[4-[3-[[1,3-benzothiazol-6-yl(dihydroxy)-λ4-sulfanyl]-[(4-methylpyrimidin-5-yl)methyl]amino]-4-hydroxybutyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123555420
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-(2-pyridin-4-ylethylsulfonyl)propanamide
CID 57237416
[(2S)-5-oxohexan-2-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(pentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483803
(2S)-3-amino-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-hydroxypropanamide
CID 175980668
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 157079959
methyl N-[1-[[5-[1,3-benzothiazol-6-ylsulfonyl(1H-pyrazol-4-ylmethyl)amino]-2,2-difluoro-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123613513
2-acetamido-N-[4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
CID 70318787
methyl N-[(2S)-1-[[(1S)-1-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(3,3-dimethylbutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-2,2,2-trifluoroethyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 86573770
(2S)-N-[(3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-phenacylsulfonylpropanamide
CID 57235138
methyl N-[(2S,5S)-5-[5-[(1R)-1-[1,3-benzothiazol-6-ylsulfonyl(4,4,4-trifluorobutyl)amino]-2-hydroxyethyl]thiophen-2-yl]-6,6,6-trifluoro-3-oxo-1,1-diphenylhexan-2-yl]carbamate
CID 157161595

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate (CID 123645782) is methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)NC(Cc1ccccc1Cl)C(=O)Nc1ccccc1CCC(CN=O)N(CCC(C)C)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HMISPIDZMLCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O6S2/c1-22(2)16-17-39(47(43,44)26-14-15-29-31(19-26)46-21-35-29)25(20-36-42)13-12-23-8-5-7-11-28(23)37-32(40)30(38-33(41)45-3)18-24-9-4-6-10-27(24)34/h4-11,14-15,19,21-22,25,30H,12-13,16-18,20H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 700.28 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[3-[1,3-benzothiazol-6-ylsulfonyl(3-methylbutyl)amino]-4-nitrosobutyl]anilino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).