N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide

C14H23ClN4O4S — CID 56886673

IUPACN-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C14H23ClN4O4S/c1-24(22,23)17-11-14(21)4-2-6-18(8-5-14)13(20)3-7-19-10-12(15)9-16-19/h9-10,17,21H,2-8,11H2,1H3
InChIKeySRYWXOLZQDKWGH-UHFFFAOYSA-N
MW378.88 g/mol
LogP0.22
Rot. Bonds6

About N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide

N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide (PubChem CID 56886673) has the molecular formula C14H23ClN4O4S and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
PubChem CID56886673
Molecular FormulaC14H23ClN4O4S
Molecular Weight378.88 g/mol
Exact Mass378.11
IUPAC NameN-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C14H23ClN4O4S/c1-24(22,23)17-11-14(21)4-2-6-18(8-5-14)13(20)3-7-19-10-12(15)9-16-19/h9-10,17,21H,2-8,11H2,1H3
InChIKeySRYWXOLZQDKWGH-UHFFFAOYSA-N
XLogP0.22
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide (CID 56886673) is N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)CC1.
What is the InChIKey of N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide?
The InChIKey is SRYWXOLZQDKWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O4S/c1-24(22,23)17-11-14(21)4-2-6-18(8-5-14)13(20)3-7-19-10-12(15)9-16-19/h9-10,17,21H,2-8,11H2,1H3.
What are the key properties of N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide?
N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide has a molecular weight of 378.88 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 56886673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).