N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide

C19H29N3O3S — CID 119046128

IUPACN-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C19H29N3O3S/c1-3-26(24,25)21(2)18-8-12-22(13-9-18)19(23)17-5-4-15-6-10-20-11-7-16(15)14-17/h4-5,14,18,20H,3,6-13H2,1-2H3
InChIKeyPPOWHIUBBHUUTB-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.26
Rot. Bonds4

About N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide

N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide (PubChem CID 119046128) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
PubChem CID119046128
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc3c(c2)CCNCC3)CC1
InChIInChI=1S/C19H29N3O3S/c1-3-26(24,25)21(2)18-8-12-22(13-9-18)19(23)17-5-4-15-6-10-20-11-7-16(15)14-17/h4-5,14,18,20H,3,6-13H2,1-2H3
InChIKeyPPOWHIUBBHUUTB-UHFFFAOYSA-N
XLogP1.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide (CID 119046128) is N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc3c(c2)CCNCC3)CC1.
What is the InChIKey of N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide?
The InChIKey is PPOWHIUBBHUUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-26(24,25)21(2)18-8-12-22(13-9-18)19(23)17-5-4-15-6-10-20-11-7-16(15)14-17/h4-5,14,18,20H,3,6-13H2,1-2H3.
What are the key properties of N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide?
N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide has a molecular weight of 379.53 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(2,3,4,5-tetrahydro-1H-3-benzazepine-7-carbonyl)piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 119046128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).