(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide

C21H27N3O4S2 — CID 26062626

IUPAC(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C21H27N3O4S2/c1-16(25)22-19(20-7-6-14-29-20)15-21(26)23-17-8-10-18(11-9-17)30(27,28)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyXNPPLUSZUPAKOZ-LJQANCHMSA-N
MW449.60 g/mol
LogP3.52
Rot. Bonds7

About (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide (PubChem CID 26062626) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
PubChem CID26062626
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C21H27N3O4S2/c1-16(25)22-19(20-7-6-14-29-20)15-21(26)23-17-8-10-18(11-9-17)30(27,28)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyXNPPLUSZUPAKOZ-LJQANCHMSA-N
XLogP3.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
N-(4-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 1305863
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 51724159
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889
3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
CID 46568476
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946
N-(4-piperidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide chloride
CID 53347816
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 55931237
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide (CID 26062626) is (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide is CC(=O)N[C@H](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1.
What is the InChIKey of (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide?
The InChIKey is XNPPLUSZUPAKOZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-16(25)22-19(20-7-6-14-29-20)15-21(26)23-17-8-10-18(11-9-17)30(27,28)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide?
(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide has a molecular weight of 449.60 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 26062626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).