N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C22H27N3O6S2 — CID 46807006

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27N3O6S2/c1-16(32-18-9-7-17(8-10-18)25(27)28)22(26)23-20-15-19(11-12-21(20)31-2)33(29,30)24-13-5-3-4-6-14-24/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyLGZKFTCVUHYVIP-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.29
Rot. Bonds8

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 46807006) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID46807006
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27N3O6S2/c1-16(32-18-9-7-17(8-10-18)25(27)28)22(26)23-20-15-19(11-12-21(20)31-2)33(29,30)24-13-5-3-4-6-14-24/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,26)
InChIKeyLGZKFTCVUHYVIP-UHFFFAOYSA-N
XLogP4.29
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 94020015
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 43904512
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024520
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
2-methylsulfanyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 43077603
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 41136736

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 46807006) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is LGZKFTCVUHYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-16(32-18-9-7-17(8-10-18)25(27)28)22(26)23-20-15-19(11-12-21(20)31-2)33(29,30)24-13-5-3-4-6-14-24/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 493.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 46807006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).