[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone

C18H28N4O3S — CID 74246694

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-7-3-8-22(11-10-20)26(24,25)17-5-2-4-16(12-17)18(23)21-9-6-15(13-19)14-21/h2,4-5,12,15H,3,6-11,13-14,19H2,1H3
InChIKeyQKWOLWSUPBFUPF-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.43
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone (PubChem CID 74246694) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
PubChem CID74246694
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-7-3-8-22(11-10-20)26(24,25)17-5-2-4-16(12-17)18(23)21-9-6-15(13-19)14-21/h2,4-5,12,15H,3,6-11,13-14,19H2,1H3
InChIKeyQKWOLWSUPBFUPF-UHFFFAOYSA-N
XLogP0.43
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone with MolForge

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Related Compounds

[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
(2-methylmorpholin-4-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110354731
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
(2-ethylpyrrolidin-1-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110614017
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 119483403

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone (CID 74246694) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone is CN1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCC(CN)C3)c2)CC1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone?
The InChIKey is QKWOLWSUPBFUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-20-7-3-8-22(11-10-20)26(24,25)17-5-2-4-16(12-17)18(23)21-9-6-15(13-19)14-21/h2,4-5,12,15H,3,6-11,13-14,19H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone has a molecular weight of 380.51 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone is sourced from PubChem (CID 74246694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).