(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone

C17H28N4O3S — CID 118770208

IUPAC(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)ccn1C
InChIInChI=1S/C17H28N4O3S/c1-15-16(7-12-18(15)2)17(22)19-8-6-11-21(14-13-19)25(23,24)20-9-4-3-5-10-20/h7,12H,3-6,8-11,13-14H2,1-2H3
InChIKeyCBEGYAPRGLCBRG-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.21
Rot. Bonds3

About (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone

(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 118770208) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID118770208
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)ccn1C
InChIInChI=1S/C17H28N4O3S/c1-15-16(7-12-18(15)2)17(22)19-8-6-11-21(14-13-19)25(23,24)20-9-4-3-5-10-20/h7,12H,3-6,8-11,13-14H2,1-2H3
InChIKeyCBEGYAPRGLCBRG-UHFFFAOYSA-N
XLogP1.21
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-1-methylpyrrol-3-yl)-piperidin-1-ylmethanone
CID 117213585
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CID 131917887
3-(2,5-dimethylpyrrol-1-yl)-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 121240840
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
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[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
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CID 163308956
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
(1,5-dimethylindol-2-yl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 46977726
N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
CID 110798257
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 118770208) is (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1c(C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)ccn1C.
What is the InChIKey of (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CBEGYAPRGLCBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-15-16(7-12-18(15)2)17(22)19-8-6-11-21(14-13-19)25(23,24)20-9-4-3-5-10-20/h7,12H,3-6,8-11,13-14H2,1-2H3.
What are the key properties of (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone?
(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 368.50 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 118770208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).