(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

About (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125071883) has the molecular formula C29H32ClN3O8S2 and a molecular weight of 650.18 g/mol. Its IUPAC name is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID	125071883
Molecular Formula	C29H32ClN3O8S2
Molecular Weight	650.18 g/mol
Exact Mass	649.13
IUPAC Name	(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILES	COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1
InChI	InChI=1S/C29H32ClN3O8S2/c1-39-22-6-10-25(11-7-22)43(37,38)33-20-28(41-27-14-5-21(30)19-26(27)33)29(34)31-15-18-40-23-8-12-24(13-9-23)42(35,36)32-16-3-2-4-17-32/h5-14,19,28H,2-4,15-18,20H2,1H3,(H,31,34)/t28-/m1/s1
InChIKey	QEXYPIIARGTGRR-MUUNZHRXSA-N
XLogP	3.67
TPSA	131.55 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125071883) is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(Cl)cc32)cc1.

What is the InChIKey of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QEXYPIIARGTGRR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32ClN3O8S2/c1-39-22-6-10-25(11-7-22)43(37,38)33-20-28(41-27-14-5-21(30)19-26(27)33)29(34)31-15-18-40-23-8-12-24(13-9-23)42(35,36)32-16-3-2-4-17-32/h5-14,19,28H,2-4,15-18,20H2,1H3,(H,31,34)/t28-/m1/s1.

What are the key properties of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 650.18 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125071883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).