benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid

C23H27N3O5S — CID 89236196

IUPACbenzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2cccc(N(Cc3ccccc3)C(=O)O)c2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)24-19-10-7-14-25(15-13-19)32(30,31)21-12-6-11-20(16-21)26(23(28)29)17-18-8-4-3-5-9-18/h2-6,8-9,11-12,16,19H,1,7,10,13-15,17H2,(H,24,27)(H,28,29)
InChIKeyYQSZLJOSKKIPLW-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.22
Rot. Bonds7

About benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid

benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid (PubChem CID 89236196) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
PubChem CID89236196
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
SMILESC=CC(=O)NC1CCCN(S(=O)(=O)c2cccc(N(Cc3ccccc3)C(=O)O)c2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)24-19-10-7-14-25(15-13-19)32(30,31)21-12-6-11-20(16-21)26(23(28)29)17-18-8-4-3-5-9-18/h2-6,8-9,11-12,16,19H,1,7,10,13-15,17H2,(H,24,27)(H,28,29)
InChIKeyYQSZLJOSKKIPLW-UHFFFAOYSA-N
XLogP3.22
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminophenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237397
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
2-fluoro-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 86674087
N-[1-[4-(isoquinolin-3-ylamino)phenyl]sulfonylazepan-4-yl]prop-2-enamide
CID 89238217
benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid
CID 89236997
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylpiperidine-1-carboxamide
CID 89238552
N-(2-phenylcyclopropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 78075590
N-benzyl-3-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 26731438
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid?
The IUPAC name of benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid (CID 89236196) is benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid?
The canonical SMILES for benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid is C=CC(=O)NC1CCCN(S(=O)(=O)c2cccc(N(Cc3ccccc3)C(=O)O)c2)CC1.
What is the InChIKey of benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid?
The InChIKey is YQSZLJOSKKIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-22(27)24-19-10-7-14-25(15-13-19)32(30,31)21-12-6-11-20(16-21)26(23(28)29)17-18-8-4-3-5-9-18/h2-6,8-9,11-12,16,19H,1,7,10,13-15,17H2,(H,24,27)(H,28,29).
What are the key properties of benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid?
benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid has a molecular weight of 457.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid is sourced from PubChem (CID 89236196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).