N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide

C28H35N3O4S — CID 91234340

IUPACN-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1OC
InChIInChI=1S/C28H35N3O4S/c1-4-8-20(2)26-19-29-15-7-16-31(26)28(32)25-18-23(12-14-27(25)35-3)30-36(33,34)24-13-11-21-9-5-6-10-22(21)17-24/h5-6,9-14,17-18,20,26,29-30H,4,7-8,15-16,19H2,1-3H3
InChIKeyQUZTUSCDWNYRPB-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.89
Rot. Bonds8

About N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide

N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide (PubChem CID 91234340) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
PubChem CID91234340
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide
SMILESCCCC(C)C1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1OC
InChIInChI=1S/C28H35N3O4S/c1-4-8-20(2)26-19-29-15-7-16-31(26)28(32)25-18-23(12-14-27(25)35-3)30-36(33,34)24-13-11-21-9-5-6-10-22(21)17-24/h5-6,9-14,17-18,20,26,29-30H,4,7-8,15-16,19H2,1-3H3
InChIKeyQUZTUSCDWNYRPB-UHFFFAOYSA-N
XLogP4.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide (CID 91234340) is N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide is CCCC(C)C1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1OC.
What is the InChIKey of N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
The InChIKey is QUZTUSCDWNYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-4-8-20(2)26-19-29-15-7-16-31(26)28(32)25-18-23(12-14-27(25)35-3)30-36(33,34)24-13-11-21-9-5-6-10-22(21)17-24/h5-6,9-14,17-18,20,26,29-30H,4,7-8,15-16,19H2,1-3H3.
What are the key properties of N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide?
N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide has a molecular weight of 509.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(2-pentan-2-yl-1,4-diazepane-1-carbonyl)phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 91234340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).