N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide

C19H27N5O5S — CID 91629443

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1OC
InChIInChI=1S/C19H27N5O5S/c1-22-14-16(13-21-22)30(26,27)24-8-4-7-23(9-10-24)19(25)20-12-15-5-6-17(28-2)18(11-15)29-3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,25)
InChIKeyQOHKHUZZFVOXJQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.04
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 91629443) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID91629443
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1OC
InChIInChI=1S/C19H27N5O5S/c1-22-14-16(13-21-22)30(26,27)24-8-4-7-23(9-10-24)19(25)20-12-15-5-6-17(28-2)18(11-15)29-3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,25)
InChIKeyQOHKHUZZFVOXJQ-UHFFFAOYSA-N
XLogP1.04
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide (CID 91629443) is N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide is COc1ccc(CNC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is QOHKHUZZFVOXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-22-14-16(13-21-22)30(26,27)24-8-4-7-23(9-10-24)19(25)20-12-15-5-6-17(28-2)18(11-15)29-3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).