N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide

C25H38N4O5S — CID 129376981

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H38N4O5S/c1-17(21-14-18-7-8-19(21)13-18)27-25(31)26-16-24(30)28-22-15-20(9-10-23(22)34-2)35(32,33)29-11-5-3-4-6-12-29/h9-10,15,17-19,21H,3-8,11-14,16H2,1-2H3,(H,28,30)(H2,26,27,31)/t17-,18-,19-,21+/m0/s1
InChIKeyFBVQUONUSPBYGK-VNYTWHDVSA-N
MW506.67 g/mol
LogP3.32
Rot. Bonds8

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide (PubChem CID 129376981) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
PubChem CID129376981
Molecular FormulaC25H38N4O5S
Molecular Weight506.67 g/mol
Exact Mass506.26
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C25H38N4O5S/c1-17(21-14-18-7-8-19(21)13-18)27-25(31)26-16-24(30)28-22-15-20(9-10-23(22)34-2)35(32,33)29-11-5-3-4-6-12-29/h9-10,15,17-19,21H,3-8,11-14,16H2,1-2H3,(H,28,30)(H2,26,27,31)/t17-,18-,19-,21+/m0/s1
InChIKeyFBVQUONUSPBYGK-VNYTWHDVSA-N
XLogP3.32
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzamide
CID 3999693
5-(azepan-1-ylsulfonyl)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzamide
CID 129376531
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 41104810
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide (CID 129376981) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CNC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
The InChIKey is FBVQUONUSPBYGK-VNYTWHDVSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-17(21-14-18-7-8-19(21)13-18)27-25(31)26-16-24(30)28-22-15-20(9-10-23(22)34-2)35(32,33)29-11-5-3-4-6-12-29/h9-10,15,17-19,21H,3-8,11-14,16H2,1-2H3,(H,28,30)(H2,26,27,31)/t17-,18-,19-,21+/m0/s1.
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide has a molecular weight of 506.67 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoylamino]acetamide is sourced from PubChem (CID 129376981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).