tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate

C24H29N5O7S — CID 175803848

IUPACtert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate
SMILESCOc1c(-c2ccn(C)n2)cc(CCS(=O)(=O)Cc2cccc(NC(=O)OC(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29N5O7S/c1-24(2,3)36-23(30)26-21-8-6-7-17(25-21)15-37(33,34)12-10-16-13-18(19-9-11-28(4)27-19)22(35-5)20(14-16)29(31)32/h6-9,11,13-14H,10,12,15H2,1-5H3,(H,25,26,30)
InChIKeyKSYLRRFFDGKMIG-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.90
Rot. Bonds9

About tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate (PubChem CID 175803848) has the molecular formula C24H29N5O7S and a molecular weight of 531.59 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate
PubChem CID175803848
Molecular FormulaC24H29N5O7S
Molecular Weight531.59 g/mol
Exact Mass531.18
IUPAC Nametert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate
SMILESCOc1c(-c2ccn(C)n2)cc(CCS(=O)(=O)Cc2cccc(NC(=O)OC(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H29N5O7S/c1-24(2,3)36-23(30)26-21-8-6-7-17(25-21)15-37(33,34)12-10-16-13-18(19-9-11-28(4)27-19)22(35-5)20(14-16)29(31)32/h6-9,11,13-14H,10,12,15H2,1-5H3,(H,25,26,30)
InChIKeyKSYLRRFFDGKMIG-UHFFFAOYSA-N
XLogP3.90
TPSA155.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]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

tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400606
tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400603
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
CID 171437020
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
N-[(4-methoxy-3-nitrophenyl)methyl]-1-methylpyrazol-3-amine
CID 79778259
tert-butyl N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]carbamate
CID 67025080
methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
CID 12018747
tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 140782230
tert-butyl N-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]carbamate
CID 166911253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate (CID 175803848) is tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate is COc1c(-c2ccn(C)n2)cc(CCS(=O)(=O)Cc2cccc(NC(=O)OC(C)(C)C)n2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate?
The InChIKey is KSYLRRFFDGKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7S/c1-24(2,3)36-23(30)26-21-8-6-7-17(25-21)15-37(33,34)12-10-16-13-18(19-9-11-28(4)27-19)22(35-5)20(14-16)29(31)32/h6-9,11,13-14H,10,12,15H2,1-5H3,(H,25,26,30).
What are the key properties of tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175803848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).