5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide

C18H31ClN4O3S — CID 167775426

IUPAC5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide
SMILESCCC(COC)Nc1ncc(S(=O)(=O)NCC2CCCCN(C)C2)cc1Cl
InChIInChI=1S/C18H31ClN4O3S/c1-4-15(13-26-3)22-18-17(19)9-16(11-20-18)27(24,25)21-10-14-7-5-6-8-23(2)12-14/h9,11,14-15,21H,4-8,10,12-13H2,1-3H3,(H,20,22)
InChIKeyHFHWDNHJEYLSGY-UHFFFAOYSA-N
MW418.99 g/mol
LogP2.58
Rot. Bonds9

About 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide

5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide (PubChem CID 167775426) has the molecular formula C18H31ClN4O3S and a molecular weight of 418.99 g/mol. Its IUPAC name is 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide
PubChem CID167775426
Molecular FormulaC18H31ClN4O3S
Molecular Weight418.99 g/mol
Exact Mass418.18
IUPAC Name5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide
SMILESCCC(COC)Nc1ncc(S(=O)(=O)NCC2CCCCN(C)C2)cc1Cl
InChIInChI=1S/C18H31ClN4O3S/c1-4-15(13-26-3)22-18-17(19)9-16(11-20-18)27(24,25)21-10-14-7-5-6-8-23(2)12-14/h9,11,14-15,21H,4-8,10,12-13H2,1-3H3,(H,20,22)
InChIKeyHFHWDNHJEYLSGY-UHFFFAOYSA-N
XLogP2.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide (CID 167775426) is 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide is CCC(COC)Nc1ncc(S(=O)(=O)NCC2CCCCN(C)C2)cc1Cl.
What is the InChIKey of 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide?
The InChIKey is HFHWDNHJEYLSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4O3S/c1-4-15(13-26-3)22-18-17(19)9-16(11-20-18)27(24,25)21-10-14-7-5-6-8-23(2)12-14/h9,11,14-15,21H,4-8,10,12-13H2,1-3H3,(H,20,22).
What are the key properties of 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide?
5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide has a molecular weight of 418.99 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-methoxybutan-2-ylamino)-N-[(1-methylazepan-3-yl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 167775426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).