2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide

C17H27N3O3S2 — CID 95476713

IUPAC2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide
SMILESCC(C)[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)CCCN1CC1CC1
InChIInChI=1S/C17H27N3O3S2/c1-12(2)14-11-20(8-3-7-19(14)10-13-4-5-13)17(21)16-15(6-9-24-16)25(18,22)23/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H2,18,22,23)/t14-/m0/s1
InChIKeyWLKHGKGIINZBAZ-AWEZNQCLSA-N
MW385.56 g/mol
LogP1.98
Rot. Bonds5

About 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide

2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide (PubChem CID 95476713) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide
PubChem CID95476713
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide
SMILESCC(C)[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)CCCN1CC1CC1
InChIInChI=1S/C17H27N3O3S2/c1-12(2)14-11-20(8-3-7-19(14)10-13-4-5-13)17(21)16-15(6-9-24-16)25(18,22)23/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H2,18,22,23)/t14-/m0/s1
InChIKeyWLKHGKGIINZBAZ-AWEZNQCLSA-N
XLogP1.98
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide with MolForge

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Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098
2-[3-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
CID 154742383
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide?
The IUPAC name of 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide (CID 95476713) is 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide is CC(C)[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)CCCN1CC1CC1.
What is the InChIKey of 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide?
The InChIKey is WLKHGKGIINZBAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-12(2)14-11-20(8-3-7-19(14)10-13-4-5-13)17(21)16-15(6-9-24-16)25(18,22)23/h6,9,12-14H,3-5,7-8,10-11H2,1-2H3,(H2,18,22,23)/t14-/m0/s1.
What are the key properties of 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide?
2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide has a molecular weight of 385.56 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]thiophene-3-sulfonamide is sourced from PubChem (CID 95476713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).