4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

C29H34N4O4S — CID 67762890

IUPAC4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cc(C)on2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C29H34N4O4S/c1-21-18-29(31-37-21)32(2)38(34,35)24-14-16-28(36-3)25(19-24)26-15-13-23(30-26)20-33-17-9-5-8-12-27(33)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19,27,30H,5,8-9,12,17,20H2,1-3H3/t27-/m1/s1
InChIKeyYEXNJCGNGADGKD-HHHXNRCGSA-N
MW534.68 g/mol
LogP5.93
Rot. Bonds8

About 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (PubChem CID 67762890) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
PubChem CID67762890
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cc(C)on2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C29H34N4O4S/c1-21-18-29(31-37-21)32(2)38(34,35)24-14-16-28(36-3)25(19-24)26-15-13-23(30-26)20-33-17-9-5-8-12-27(33)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19,27,30H,5,8-9,12,17,20H2,1-3H3/t27-/m1/s1
InChIKeyYEXNJCGNGADGKD-HHHXNRCGSA-N
XLogP5.93
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310446
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 57162050
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097
(2R)-1-[[5-[2-[(2S,5S)-5-methoxypyrrolidin-2-yl]sulfonylphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 57064983
1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
CID 67619008

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (CID 67762890) is 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2cc(C)on2)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.
What is the InChIKey of 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The InChIKey is YEXNJCGNGADGKD-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-21-18-29(31-37-21)32(2)38(34,35)24-14-16-28(36-3)25(19-24)26-15-13-23(30-26)20-33-17-9-5-8-12-27(33)22-10-6-4-7-11-22/h4,6-7,10-11,13-16,18-19,27,30H,5,8-9,12,17,20H2,1-3H3/t27-/m1/s1.
What are the key properties of 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide has a molecular weight of 534.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is sourced from PubChem (CID 67762890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).