1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate

C22H23N3O6S2 — CID 143365438

IUPAC1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate
SMILESCNc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1CC(C)OC=O
InChIInChI=1S/C22H23N3O6S2/c1-16(31-15-26)12-17-13-18(9-10-20(17)23-2)24(14-19-6-5-11-32-19)33(29,30)22-8-4-3-7-21(22)25(27)28/h3-11,13,15-16,23H,12,14H2,1-2H3
InChIKeyNDZSACYANCBPDP-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.20
Rot. Bonds11

About 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate

1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate (PubChem CID 143365438) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate.

Molecular Properties

Compound Name1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate
PubChem CID143365438
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate
SMILESCNc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1CC(C)OC=O
InChIInChI=1S/C22H23N3O6S2/c1-16(31-15-26)12-17-13-18(9-10-20(17)23-2)24(14-19-6-5-11-32-19)33(29,30)22-8-4-3-7-21(22)25(27)28/h3-11,13,15-16,23H,12,14H2,1-2H3
InChIKeyNDZSACYANCBPDP-UHFFFAOYSA-N
XLogP4.20
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-7-yl)-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 143365343
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-5-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26545606
1-N-methyl-5-nitro-3-N-propan-2-yl-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80780148
2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2424003
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 29465961
(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8516996
N-[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-N-[3-[[(2S)-2-[2-(2-methoxyethoxy)ethoxy]propyl]-(2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 44518890
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 66065714
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate?
The IUPAC name of 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate (CID 143365438) is 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate.
What is the SMILES notation for 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate?
The canonical SMILES for 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate is CNc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1CC(C)OC=O.
What is the InChIKey of 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate?
The InChIKey is NDZSACYANCBPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c1-16(31-15-26)12-17-13-18(9-10-20(17)23-2)24(14-19-6-5-11-32-19)33(29,30)22-8-4-3-7-21(22)25(27)28/h3-11,13,15-16,23H,12,14H2,1-2H3.
What are the key properties of 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate?
1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate has a molecular weight of 489.58 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-5-[(2-nitrophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]phenyl]propan-2-yl formate is sourced from PubChem (CID 143365438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).